MolarVerse

Molecular structure and trajectory viewer built on PQAnalysis.

PQAnalysis is a API/CLI python package for the analysis of MD simulations

Grid-based Schrödinger equation solver: 1D/2D/3D potentials, high-order finite-difference stencils, periodic systems and band structures

Prepare and validate PQ simulation inputs.

Analyzation of Molecular Dynamic Trajectories - PQ

Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.

Vibrational analysis on PQ output.